CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194185_p7 (2536768)

Formula C₁₉H₃₀N₇O₂S

MW 420.55

InChIKey ATEUCXNCQNWINZ-UEODEJARNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.28

logP 1.949

PSA 124.31

MR 122.837

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 122.59079

PM7_Total_Energy_ev -4802.77443

PM7_Electronic_Energy_ev -43222.85494

PM7_Dipole_Debye 9.40858

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.945

PM7_LUMO_Energy_ev -4.544

PM7_COSMO_Area_square_ang 420.29

PM7_COSMO_Volue_cubic_ang 497.61

PM7_Electron_Affinity_ev 4.544

PM7_Ionization_Energy_ev 11.945

PM7_Energy_Gap_ev 7.401

PM7_Global_Hardness_ev 3.7005

PM7_Global_Softness_ev 0.2702337521956492

PM7_Chemical_Potential_ev -8.2445

PM7_Electronigativity_ev 8.2445

PM7_Back_Donation_Energy_ev -0.925125

PM7_Electrophilicity_ev 9.184134610187812

OPENEYE_Name ~{N}-cyclopentyl-4-[2-[(7-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]ethyl]piperazin-4-ium-1-carboxamide

SMILES c1c(nc2n(c1=O)nc(s2)NCC[NH+]3CCN(CC3)C(=O)NC4CCCC4)CC

Canonical_SMILES CCc1nc2sc(nn2c(=O)c1)NCC[NH+]1CCN(CC1)C(=O)NC1CCCC1

InChI 1/C19H29N7O2S/c1-2-14-13-16(27)26-19(22-14)29-17(23-26)20-7-8-24-9-11-25(12-10-24)18(28)21-15-5-3-4-6-15/h13,15H,2-12H2,1H3,(H,20,23)(H,21,28)/p+1/fC19H30N7O2S/h20-21,24H/q+1

InChI_3D 1S/C19H29N7O2S/c1-2-14-13-16(27)26-19(22-14)29-17(23-26)20-7-8-24-9-11-25(12-10-24)18(28)21-15-5-3-4-6-15/h13,15H,2-12H2,1H3,(H,20,23)(H,21,28)/p+1

AuxInfo 1/1/N:16,17,7,8,9,10,19,18,13,14,11,12,1,2,15,3,5,6,4,25,26,20,21,24,23,22,27,28,29/E:(3,4)(5,6)(9,10)(11,12)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCNNNNN+NNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s7;s7;s8;;;s11;s12;s9s10;;s2s16;;s18;s2d4;d5;s3s4s21;s6s11s12;s13s14s18;s5s19;s6s15;d3;d6;s4s5;s1;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s25;s26;s24;/rC:;0,1.0058,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;8.9912,4.7743,0;11.0958,7.9468,0;11.9801,7.4764,0;10.3737,7.253,0;11.8036,6.4876,0;7.8781,3.4491,0;7.2878,5.0804,0;6.933,3.1071,0;6.3427,4.7384,0;10.8123,6.3543,0;-1.735,2.0007,0;-.8675,1.5032,0;5.2857,2.2345,0;4.7857,1.3684,0;.868,1.5138,0;2.6938,-.3125,0;1.736,-.0012,0;8.0509,4.4341,0;6.1606,3.7501,0;4.2858,.5024,0;9.1667,5.7588,0;.8675,-1.4978,0;9.756,4.1301,0;2.6938,1.3169,0;-.4327,-.2506,0;11.3758,8.3611,0;10.7133,8.2689,0;12.4605,7.3379,0;12.1678,7.9399,0;10.0665,7.6475,0;9.9495,6.9884,0;11.8187,5.9878,0;12.3022,6.451,0;8.3781,3.4491,0;7.9645,2.9566,0;7.039,5.5141,0;7.672,5.4004,0;7.183,2.6741,0;6.5506,2.7849,0;5.8427,4.7412,0;6.2577,5.2311,0;10.9313,5.8687,0;-1.9837,1.5669,0;-1.4863,2.4344,0;-2.1687,2.2494,0;-1.1162,1.0695,0;-.6188,1.937,0;4.8527,2.4844,0;5.7187,1.9845,0;5.2188,1.1184,0;4.3527,1.6184,0;4.5358,.0694,0;8.7843,6.0809,0;5.6914,3.9229,0;

Duplicates CHEMBL5194185_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194185_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194185_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194185_p7.sdf

Formula	C₁₉H₃₀N₇O₂S
MW	420.55
InChIKey	ATEUCXNCQNWINZ-UEODEJARNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.28
logP	1.949
PSA	124.31
MR	122.837
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	122.59079
PM7_Total_Energy_ev	-4802.77443
PM7_Electronic_Energy_ev	-43222.85494
PM7_Dipole_Debye	9.40858
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.945
PM7_LUMO_Energy_ev	-4.544
PM7_COSMO_Area_square_ang	420.29
PM7_COSMO_Volue_cubic_ang	497.61
PM7_Electron_Affinity_ev	4.544
PM7_Ionization_Energy_ev	11.945
PM7_Energy_Gap_ev	7.401
PM7_Global_Hardness_ev	3.7005
PM7_Global_Softness_ev	0.2702337521956492
PM7_Chemical_Potential_ev	-8.2445
PM7_Electronigativity_ev	8.2445
PM7_Back_Donation_Energy_ev	-0.925125
PM7_Electrophilicity_ev	9.184134610187812
OPENEYE_Name	~{N}-cyclopentyl-4-[2-[(7-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]ethyl]piperazin-4-ium-1-carboxamide
SMILES	c1c(nc2n(c1=O)nc(s2)NCC[NH+]3CCN(CC3)C(=O)NC4CCCC4)CC
Canonical_SMILES	CCc1nc2sc(nn2c(=O)c1)NCC[NH+]1CCN(CC1)C(=O)NC1CCCC1
InChI	1/C19H29N7O2S/c1-2-14-13-16(27)26-19(22-14)29-17(23-26)20-7-8-24-9-11-25(12-10-24)18(28)21-15-5-3-4-6-15/h13,15H,2-12H2,1H3,(H,20,23)(H,21,28)/p+1/fC19H30N7O2S/h20-21,24H/q+1
InChI_3D	1S/C19H29N7O2S/c1-2-14-13-16(27)26-19(22-14)29-17(23-26)20-7-8-24-9-11-25(12-10-24)18(28)21-15-5-3-4-6-15/h13,15H,2-12H2,1H3,(H,20,23)(H,21,28)/p+1
AuxInfo	1/1/N:16,17,7,8,9,10,19,18,13,14,11,12,1,2,15,3,5,6,4,25,26,20,21,24,23,22,27,28,29/E:(3,4)(5,6)(9,10)(11,12)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCNNNNN+NNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s7;s7;s8;;;s11;s12;s9s10;;s2s16;;s18;s2d4;d5;s3s4s21;s6s11s12;s13s14s18;s5s19;s6s15;d3;d6;s4s5;s1;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s25;s26;s24;/rC:;0,1.0058,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;8.9912,4.7743,0;11.0958,7.9468,0;11.9801,7.4764,0;10.3737,7.253,0;11.8036,6.4876,0;7.8781,3.4491,0;7.2878,5.0804,0;6.933,3.1071,0;6.3427,4.7384,0;10.8123,6.3543,0;-1.735,2.0007,0;-.8675,1.5032,0;5.2857,2.2345,0;4.7857,1.3684,0;.868,1.5138,0;2.6938,-.3125,0;1.736,-.0012,0;8.0509,4.4341,0;6.1606,3.7501,0;4.2858,.5024,0;9.1667,5.7588,0;.8675,-1.4978,0;9.756,4.1301,0;2.6938,1.3169,0;-.4327,-.2506,0;11.3758,8.3611,0;10.7133,8.2689,0;12.4605,7.3379,0;12.1678,7.9399,0;10.0665,7.6475,0;9.9495,6.9884,0;11.8187,5.9878,0;12.3022,6.451,0;8.3781,3.4491,0;7.9645,2.9566,0;7.039,5.5141,0;7.672,5.4004,0;7.183,2.6741,0;6.5506,2.7849,0;5.8427,4.7412,0;6.2577,5.2311,0;10.9313,5.8687,0;-1.9837,1.5669,0;-1.4863,2.4344,0;-2.1687,2.2494,0;-1.1162,1.0695,0;-.6188,1.937,0;4.8527,2.4844,0;5.7187,1.9845,0;5.2188,1.1184,0;4.3527,1.6184,0;4.5358,.0694,0;8.7843,6.0809,0;5.6914,3.9229,0;
Duplicates	CHEMBL5194185_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194185_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194185_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194185_p7.sdf